CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01974_p0 (2221)

Formula C₈H₁₃N₃O₅S

MW 263.27

InChIKey BKLXHXYNMPKLBR-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.65

logP 0.0176

PSA 173.2

MR 62.3331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.59683

PM7_Total_Energy_ev -3368.39674

PM7_Electronic_Energy_ev -19620.59718

PM7_Dipole_Debye 4.81155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 268.28

PM7_COSMO_Volue_cubic_ang 288.69

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.7937972645633935

OPENEYE_Name (2~{R})-2-amino-3-[[(3~{R})-5-[(~{S})-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl]sulfanyl]propanoic acid

SMILES C1=C(ONC1SCC(C(=O)O)N)C(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CS[C@H]1NOC(=C1)[C@@H](C(=O)O)N)N

InChI 1/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1

AuxInfo 1/1/N:1,6,8,2,5,7,4,3,11,10,9,13,16,12,15,14,17/E:(12,13)(14,15)/F:1,6,8,2,5,7,4,3,11,10,9,16,13,15,12,14,17/rA:30cCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:d1;;;s1;;s2s3;s4s6;s5;s7;s8;d3;d4;s2s9;s3;s4;s5s6;s1;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;/rC:;-.3065,.9518,0;-2.2089,1.5691,0;4.9127,-.8379,0;1.0015,0,0;2.9571,-.419,0;-1.2577,1.2604,0;3.9349,-.6285,0;1.3133,.9518,0;-1.5663,.3092,0;3.7255,-1.6063,0;-2.4172,2.5471,0;5.2202,-1.7895,0;.5008,1.5426,0;-2.9517,.8996,0;5.5831,-.0959,0;1.9793,-.2095,0;-.2944,-.4041,0;.9488,-.4972,0;2.8524,-.9079,0;3.0619,.0699,0;-1.1034,1.736,0;4.0397,-.1396,0;1.789,1.1056,0;-1.2316,-.0622,0;-2.0553,.2051,0;4.0965,-1.9414,0;3.2497,-1.76,0;-3.4273,1.0539,0;6.072,-.2006,0;

Duplicates DB01974_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p0.sdf

Formula	C₈H₁₃N₃O₅S
MW	263.27
InChIKey	BKLXHXYNMPKLBR-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.65
logP	0.0176
PSA	173.2
MR	62.3331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.59683
PM7_Total_Energy_ev	-3368.39674
PM7_Electronic_Energy_ev	-19620.59718
PM7_Dipole_Debye	4.81155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	268.28
PM7_COSMO_Volue_cubic_ang	288.69
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.7937972645633935
OPENEYE_Name	(2~{R})-2-amino-3-[[(3~{R})-5-[(~{S})-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl]sulfanyl]propanoic acid
SMILES	C1=C(ONC1SCC(C(=O)O)N)C(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CS[C@H]1NOC(=C1)[C@@H](C(=O)O)N)N
InChI	1/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1
AuxInfo	1/1/N:1,6,8,2,5,7,4,3,11,10,9,13,16,12,15,14,17/E:(12,13)(14,15)/F:1,6,8,2,5,7,4,3,11,10,9,16,13,15,12,14,17/rA:30cCCCCCCCCNNNOOOOOSHHHHHHHHHHHHH/rB:d1;;;s1;;s2s3;s4s6;s5;s7;s8;d3;d4;s2s9;s3;s4;s5s6;s1;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s15;s16;/rC:;-.3065,.9518,0;-2.2089,1.5691,0;4.9127,-.8379,0;1.0015,0,0;2.9571,-.419,0;-1.2577,1.2604,0;3.9349,-.6285,0;1.3133,.9518,0;-1.5663,.3092,0;3.7255,-1.6063,0;-2.4172,2.5471,0;5.2202,-1.7895,0;.5008,1.5426,0;-2.9517,.8996,0;5.5831,-.0959,0;1.9793,-.2095,0;-.2944,-.4041,0;.9488,-.4972,0;2.8524,-.9079,0;3.0619,.0699,0;-1.1034,1.736,0;4.0397,-.1396,0;1.789,1.1056,0;-1.2316,-.0622,0;-2.0553,.2051,0;4.0965,-1.9414,0;3.2497,-1.76,0;-3.4273,1.0539,0;6.072,-.2006,0;
Duplicates	DB01974_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p0.sdf